[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 734544
• 分子式: C18H20F3N5O
• 平均质量: 379.3795096
• 单一同位素质量: 379.16199495
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H20F3N5O/c1-3-26-8-7-22-16(26)11-25(2)12-17-23-15(24-27-17)10-13-5-4-6-14(9-13)18(19,20)21/h4-9H,3,10-12H2,1-2H3
• InChIKey: VDPFGWDRSLAQKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl](methyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl](methyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-methyl-N-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.82833
• LogD (pH = 7.4): 3.3918812
• Log P: 3.4101157
• 摩尔折射率: 96.4035 cm^3
• 极化性: 34.962185 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.71
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6